3-[(3S,7S,8aS)-3-[(benzyloxy)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-[(3-fluorophenyl)methyl]urea

• ChemBase编号: 502716
• 分子式: C23H25FN4O4
• 平均质量: 440.4674032
• 单一同位素质量: 440.18598352
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)NCc1cc(F)ccc1)COCc1ccccc1
• Canonical SMILES: O=C(N[C@@H]1CN2[C@@H](C1)C(=O)N[C@H](C2=O)COCc1ccccc1)NCc1cccc(c1)F
• InChI: InChI=1S/C23H25FN4O4/c24-17-8-4-7-16(9-17)11-25-23(31)26-18-10-20-21(29)27-19(22(30)28(20)12-18)14-32-13-15-5-2-1-3-6-15/h1-9,18-20H,10-14H2,(H,27,29)(H2,25,26,31)/t18-,19-,20-/m0/s1
• InChIKey: WZECEQKPTLLUHT-UFYCRDLUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,7S,8aS)-3-[(benzyloxy)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-[(3-fluorophenyl)methyl]urea
• IUPAC传统名: 3-[(3S,7S,8aS)-3-[(benzyloxy)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-[(3-fluorophenyl)methyl]urea
• 别名: N-{(3S,7S,8aS)-3-[(benzyloxy)methyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}-N'-(3-fluorobenzyl)urea

理论计算性质

JChem

• Acid pKa: 10.706088
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8418876
• LogD (pH = 7.4): 0.8416999
• Log P: 0.84189004
• 摩尔折射率: 114.013 cm^3
• 极化性: 43.906742 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.58
• LOG S: -3.51
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7